[(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate

C28H44O6 — CID 163082243

IUPAC[(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate
SMILESCC(=O)O[C@]1(CCc2ccc(O)c(OC3CCCC3)c2)CC[C@@H](CCCCCCCO)[C@H](O)C1
InChIInChI=1S/C28H44O6/c1-21(30)34-28(17-15-23(26(32)20-28)9-5-3-2-4-8-18-29)16-14-22-12-13-25(31)27(19-22)33-24-10-6-7-11-24/h12-13,19,23-24,26,29,31-32H,2-11,14-18,20H2,1H3/t23-,26-,28-/m1/s1
InChIKeyFVNPJRXSLLOWSE-KODFZCBSSA-N
MW476.65 g/mol
LogP5.44
Rot. Bonds13

About [(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate

[(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate (PubChem CID 163082243) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is [(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate
PubChem CID163082243
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Name[(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate
SMILESCC(=O)O[C@]1(CCc2ccc(O)c(OC3CCCC3)c2)CC[C@@H](CCCCCCCO)[C@H](O)C1
InChIInChI=1S/C28H44O6/c1-21(30)34-28(17-15-23(26(32)20-28)9-5-3-2-4-8-18-29)16-14-22-12-13-25(31)27(19-22)33-24-10-6-7-11-24/h12-13,19,23-24,26,29,31-32H,2-11,14-18,20H2,1H3/t23-,26-,28-/m1/s1
InChIKeyFVNPJRXSLLOWSE-KODFZCBSSA-N
XLogP5.44
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate with MolForge

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Related Compounds

[3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate
CID 162933277
[(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate
CID 163101618
[(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate
CID 163084995
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425
2-(3,3-dimethylcyclopentyl)oxy-4-(hydroxymethyl)phenol
CID 117345058
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
[(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
CID 162830870
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108
2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162994305
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865862

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate?
The IUPAC name of [(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate (CID 163082243) is [(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate.
What is the SMILES notation for [(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate?
The canonical SMILES for [(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate is CC(=O)O[C@]1(CCc2ccc(O)c(OC3CCCC3)c2)CC[C@@H](CCCCCCCO)[C@H](O)C1.
What is the InChIKey of [(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate?
The InChIKey is FVNPJRXSLLOWSE-KODFZCBSSA-N. The full InChI is InChI=1S/C28H44O6/c1-21(30)34-28(17-15-23(26(32)20-28)9-5-3-2-4-8-18-29)16-14-22-12-13-25(31)27(19-22)33-24-10-6-7-11-24/h12-13,19,23-24,26,29,31-32H,2-11,14-18,20H2,1H3/t23-,26-,28-/m1/s1.
What are the key properties of [(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate?
[(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate has a molecular weight of 476.65 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate is sourced from PubChem (CID 163082243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).